(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide

C31H38BrN3O4S — CID 125094108

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
SMILESCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C31H38BrN3O4S/c1-6-23(3)33-31(37)29(19-25-13-8-7-9-14-25)34(20-26-15-11-16-27(32)18-26)30(36)21-35(40(5,38)39)28-17-10-12-22(2)24(28)4/h7-18,23,29H,6,19-21H2,1-5H3,(H,33,37)/t23-,29+/m1/s1
InChIKeyBONHCEZIRFBMFW-BTYSJIOQSA-N
MW628.63 g/mol
LogP5.39
Rot. Bonds12

About (2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide (PubChem CID 125094108) has the molecular formula C31H38BrN3O4S and a molecular weight of 628.63 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
PubChem CID125094108
Molecular FormulaC31H38BrN3O4S
Molecular Weight628.63 g/mol
Exact Mass627.18
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
SMILESCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C31H38BrN3O4S/c1-6-23(3)33-31(37)29(19-25-13-8-7-9-14-25)34(20-26-15-11-16-27(32)18-26)30(36)21-35(40(5,38)39)28-17-10-12-22(2)24(28)4/h7-18,23,29H,6,19-21H2,1-5H3,(H,33,37)/t23-,29+/m1/s1
InChIKeyBONHCEZIRFBMFW-BTYSJIOQSA-N
XLogP5.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.63
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228557
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125107281
N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 133228722
(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108188
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125092035
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125112114
(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520591
(2S)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125100845
2-[(3-bromophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228490
(2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125067605
2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228546
(2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125096657

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide (CID 125094108) is (2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide is CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?
The InChIKey is BONHCEZIRFBMFW-BTYSJIOQSA-N. The full InChI is InChI=1S/C31H38BrN3O4S/c1-6-23(3)33-31(37)29(19-25-13-8-7-9-14-25)34(20-26-15-11-16-27(32)18-26)30(36)21-35(40(5,38)39)28-17-10-12-22(2)24(28)4/h7-18,23,29H,6,19-21H2,1-5H3,(H,33,37)/t23-,29+/m1/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide has a molecular weight of 628.63 g/mol, XLogP of 5.39, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 125094108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).